MassBank Record: AC000799



 Ochratoxin B ethyl ester; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000799
RECORD_TITLE: Ochratoxin B ethyl ester; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: , Megan J. Kelman, Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Penicillium verrucosum

CH$NAME: Ochratoxin B ethyl ester CH$NAME: Ethyl 2-[(8-hydroxy-3-methyl-1-oxo-isochroman-7-carbonyl)amino]-3-phenyl-propanoate CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C22H23NO6 CH$EXACT_MASS: 397.15253 CH$SMILES: CCOC(=O)C(CC1=CC=CC=C1)NC(=O)C2=C(C3=C(CC(OC3=O)C)C=C2)O CH$IUPAC: InChI=1S/C22H23NO6/c1-3-28-21(26)17(12-14-7-5-4-6-8-14)23-20(25)16-10-9-15-11-13(2)29-22(27)18(15)19(16)24/h4-10,13,17,24H,3,11-12H2,1-2H3,(H,23,25) CH$LINK: INCHIKEY XXAVUHHKDMGGBR-UHFFFAOYSA-N CH$LINK: CAS 18420-71-8 CH$LINK: PUBCHEM CID:609665 CH$LINK: CHEMSPIDER 529967 CH$LINK: COMPTOX DTXSID40893993
AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40(NCE) AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM AC$CHROMATOGRAPHY: FLOW_GRADIENT 100:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL min-1 AC$CHROMATOGRAPHY: RETENTION_TIME 3.2 AC$CHROMATOGRAPHY: NAPS_RTI 970 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 370.1652 MS$FOCUSED_ION: PRECURSOR_M/Z 398.1593 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Proteowizard MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
PK$SPLASH: splash10-00di-1639000000-9912d0bd06baf85e013d PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 106.0657 C7H8N1+ 5.36 120.0811 C8H10N1+ 2.63 130.0657 C9H8N1+ 4.37 179.0939 C10H13N1O2+ -1.02 217.0871 C13H13O3+ 5.43 236.0925 C12H14N1O4+ 3.27 307.1321 C20H19O3+ -2.53 324.1597 C20H22N1O3+ 0.85 327.146 C19H21N1O4+ -1.56 328.154 C19H22N1O4+ -1.02 370.1652 C21H24N1O5+ 0.82 380.1512 C22H22N1O5+ 5.14 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 51.5099 2245.8671875 79 57.1774 2094.052734375 73 59.4776 1893.644287109375 66 63.6294 1921.657470703125 67 67.464 1998.1678466796875 70 68.5099 2215.7587890625 78 106.0651 5070.92578125 180 107.7831 2133.305419921875 75 110.0898 2194.984130859375 77 120.0808 23972.7421875 854 130.0651 4191.607421875 148 179.0941 2634.19189453125 93 217.0859 9215.2509765625 327 235.448 2859.648193359375 101 236.0917 3706.698486328125 131 268.8264 2242.934326171875 79 298.9514 2634.275390625 93 307.1329 5192.76123046875 184 324.1594 11289.08203125 401 327.1465 4680.62109375 166 328.1543 4287.0283203125 152 361.7541 2695.383056640625 95 370.1649 28014.712890625 999 380.1492 3694.21044921875 130 //

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